Chemical Properties of «beta»-Alanine, N-(3-methoxybenzoyl)-, ethyl ester

InChI

InChI=1S/C13H17NO4/c1-3-18-12(15)7-8-14-13(16)10-5-4-6-11(9-10)17-2/h4-6,9H,3,7-8H2,1-2H3,(H,14,16)

InChI Key

LWVCEYHCNMWYGU-UHFFFAOYSA-N

Formula

C13H17NO4

SMILES

CCOC(=O)CCNC(=O)c1cccc(OC)c1

Molecular Weight¹

251.28

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7650		Relay (1.0) Calculated Property
ΔfG°	-217.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-635.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.75	kJ/mol	Joback Calculated Property
ΔvapH°	95.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	1.378		Crippen Calculated Property
McVol	195.130	ml/mol	McGowan Calculated Property
Pc	2391.19	kPa	Joback Calculated Property
Inp	[2147.00; 2147.00]
Inp	2147.00		NIST
Inp	2147.00		NIST
Tboil	618.11	K	Relay (1.0) Calculated Property
Tc	829.85	K	Relay (1.0) Calculated Property
Tfus	329.52	K	Relay (1.0) Calculated Property
Vc	0.710	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[539.99; 606.99]	J/mol×K	[731.25; 939.96]
Cp,gas	539.99	J/mol×K	731.25	Joback Calculated Property
Cp,gas	553.40	J/mol×K	766.04	Joback Calculated Property
Cp,gas	565.91	J/mol×K	800.82	Joback Calculated Property
Cp,gas	577.51	J/mol×K	835.61	Joback Calculated Property
Cp,gas	588.22	J/mol×K	870.39	Joback Calculated Property
Cp,gas	598.04	J/mol×K	905.18	Joback Calculated Property
Cp,gas	606.99	J/mol×K	939.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methoxybenzoyl)-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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